2-[5-(5-bromo-2-oxo-indolin-3-yl)-2,4-dioxo-thiazolidin-3-yl]butanedioic acid

ID: ALA5195169

Chembl Id: CHEMBL5195169

PubChem CID: 168287587

Max Phase: Preclinical

Molecular Formula: C15H11BrN2O7S

Molecular Weight: 443.23

Names and Identifiers

Canonical SMILES:  O=C(O)CC(C(=O)O)N1C(=O)SC(C2C(=O)Nc3ccc(Br)cc32)C1=O

Standard InChI:  InChI=1S/C15H11BrN2O7S/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8,10-11H,4H2,(H,17,21)(H,19,20)(H,23,24)

Standard InChI Key:  XSZNKNKELHDTFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195169

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.23

Molecular Weight (Monoisotopic): 441.9470

AlogP: 1.48

#Rotatable Bonds: 5

Polar Surface Area: 141.08

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.61

CX Basic pKa: ┄

CX LogP: 1.18

CX LogD: -4.90

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.20

References

1. Gu H, He J, Li Y, Mi D, Guan T, Guo W, Liu B, Chen Y..  (2022)  B-cell Lymphoma 6 Inhibitors: Current Advances and Prospects of Drug Development for Diffuse Large B-cell Lymphomas.,  65  (23.0): [PMID:36441945] [10.1021/acs.jmedchem.2c01433]

Source

Source(1):

• Scientific Literature